4-(chloromethyl)-2-pentyl-1,3-oxazole

• ChemBase ID: 802181
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: o1c(nc(c1)CCl)CCCCC
• Canonical SMILES: CCCCCc1occ(n1)CCl
• InChI: InChI=1S/C9H14ClNO/c1-2-3-4-5-9-11-8(6-10)7-12-9/h7H,2-6H2,1H3
• InChIKey: NYQHHGKZAGJHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-pentyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-pentyl-1,3-oxazole
• Synonyms: 4-(CHLOROMETHYL)-2-PENTYL-1,3-OXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7411528
• LogD (pH = 7.4): 2.7411578
• Log P: 2.7411578
• Molar Refractivity: 48.9827 cm^3
• Polarizability: 19.118841 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%